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TbY2HoIn4

Alexandria ALEX

Alex-ID: agm013555428 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbY2HoIn4
Alex-ID
agm013555428
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
212.58
ų
Cell a
5.3234
Å
Cell b
5.3234
Å
Cell c
7.5015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2HoIn4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Ho
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4666
eV/atom
Corrected total energy
-36.9487
eV
Raw total energy
-36.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.5161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

TbY5In6 YHo2In3 TbHoIn2

Computed at

2024-11-13 22:23:12.354077

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013555428).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm013555428
data_agm013555428
_cell_length_a     5.32337
_cell_length_b     5.32337
_cell_length_c     7.50148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.57929
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.74848 1.00000
  In2 In 0.00000 0.50000 0.25152 1.00000
  In3 In 0.50000 0.00000 0.25152 1.00000
  In4 In 0.50000 0.00000 0.74848 1.00000
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